[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C26H35F3O4 — CID 171035083

IUPAC[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCCOC1=CC2=C(C(F)(F)F)CC3C(CC[C@@]4(C)C3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C26H35F3O4/c1-6-32-17-7-10-23(4)19-8-11-24(5)20(9-12-25(24,15(2)30)33-16(3)31)18(19)14-22(21(23)13-17)26(27,28)29/h13,18-20H,6-12,14H2,1-5H3/t18?,19?,20?,23-,24+,25+/m1/s1
InChIKeyRFRZNGJBWJIQCF-YOXYLXBUSA-N
MW468.56 g/mol
LogP6.30
Rot. Bonds4

About [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 171035083) has the molecular formula C26H35F3O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID171035083
Molecular FormulaC26H35F3O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCCOC1=CC2=C(C(F)(F)F)CC3C(CC[C@@]4(C)C3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C26H35F3O4/c1-6-32-17-7-10-23(4)19-8-11-24(5)20(9-12-25(24,15(2)30)33-16(3)31)18(19)14-22(21(23)13-17)26(27,28)29/h13,18-20H,6-12,14H2,1-5H3/t18?,19?,20?,23-,24+,25+/m1/s1
InChIKeyRFRZNGJBWJIQCF-YOXYLXBUSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13R,14S,17R)-17-acetyl-6-formyl-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034622
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(8R,9R,10R,13S,14S,17R)-17-acetyl-6-(dibromomethylidene)-10,13-dimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 50986310
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(6R,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124514831
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 91607551
1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154195409

Frequently Asked Questions

What is the IUPAC name of [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 171035083) is [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CCOC1=CC2=C(C(F)(F)F)CC3C(CC[C@@]4(C)C3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1.
What is the InChIKey of [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is RFRZNGJBWJIQCF-YOXYLXBUSA-N. The full InChI is InChI=1S/C26H35F3O4/c1-6-32-17-7-10-23(4)19-8-11-24(5)20(9-12-25(24,15(2)30)33-16(3)31)18(19)14-22(21(23)13-17)26(27,28)29/h13,18-20H,6-12,14H2,1-5H3/t18?,19?,20?,23-,24+,25+/m1/s1.
What are the key properties of [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 468.56 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 171035083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).